PC-Compounds ::= { { id { id cid 46367581 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { f, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 17, 17, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34 }, aid2 { 35, 12, 18, 21, 9, 11, 12, 10, 14, 15, 21, 42, 18, 26, 46, 14, 16, 12, 13, 18, 36, 37, 15, 20, 19, 22, 23, 38, 21, 28, 29, 39, 24, 40, 25, 41, 27, 43, 24, 44, 45, 27, 47, 30, 31, 48, 49, 50, 51, 52, 53, 54, 32, 33, 34, 55, 35, 56, 57, 58, 59, 35, 60 }, order { single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -90047, 10, -4 }, { 7377, 10, -4 }, { -2559, 10, -3 }, { 69347, 10, -4 }, { -3225, 10, -4 }, { 19734, 10, -4 }, { 46213, 10, -4 }, { -38776, 10, -4 }, { -2068, 10, -4 }, { 18749, 10, -4 }, { -15074, 10, -4 }, { 7003, 10, -4 }, { 29568, 10, -4 }, { 9524, 10, -4 }, { 42753, 10, -4 }, { -1201, 10, -3 }, { 58433, 10, -4 }, { -26912, 10, -4 }, { 11044, 10, -4 }, { 26342, 10, -4 }, { 58864, 10, -4 }, { 52714, 10, -4 }, { -10393, 10, -4 }, { 1143, 10, -4 }, { 36302, 10, -4 }, { -51919, 10, -4 }, { 49488, 10, -4 }, { 60477, 10, -4 }, { 68945, 10, -4 }, { -62883, 10, -4 }, { -53836, 10, -4 }, { -75763, 10, -4 }, { -61129, 10, -4 }, { -66716, 10, -4 }, { -77679, 10, -4 }, { -13413, 10, -4 }, { -1695, 10, -3 }, { -2117, 10, -3 }, { 48586, 10, -4 }, { 20018, 10, -4 }, { 16126, 10, -4 }, { 38563, 10, -4 }, { 63144, 10, -4 }, { -18149, 10, -4 }, { 243, 10, -3 }, { -38011, 10, -4 }, { 33794, 10, -4 }, { 57234, 10, -4 }, { 59984, 10, -4 }, { 5276, 10, -3 }, { 7019, 10, -3 }, { 79101, 10, -4 }, { 68124, 10, -4 }, { 6767, 10, -3 }, { -45918, 10, -4 }, { -84419, 10, -4 }, { -54937, 10, -4 }, { -5652, 10, -3 }, { -7072, 10, -3 }, { -68228, 10, -4 } }, y { { 7722, 10, -4 }, { 17924, 10, -4 }, { 11662, 10, -4 }, { 1414, 10, -4 }, { -1164, 10, -4 }, { -4514, 10, -4 }, { -83, 10, -4 }, { 53, 10, -4 }, { -12617, 10, -4 }, { 6044, 10, -4 }, { 534, 10, -4 }, { 8263, 10, -4 }, { 16138, 10, -4 }, { -14064, 10, -4 }, { 12873, 10, -4 }, { -22513, 10, -4 }, { -19829, 10, -4 }, { 4864, 10, -4 }, { -25335, 10, -4 }, { 29143, 10, -4 }, { -4971, 10, -4 }, { 22612, 10, -4 }, { -3369, 10, -3 }, { -35114, 10, -4 }, { 38883, 10, -4 }, { 1918, 10, -4 }, { 35617, 10, -4 }, { -28405, 10, -4 }, { -23199, 10, -4 }, { -3556, 10, -4 }, { 9359, 10, -4 }, { -159, 10, -3 }, { -11555, 10, -4 }, { 11325, 10, -4 }, { 5851, 10, -4 }, { 8445, 10, -4 }, { -8671, 10, -4 }, { -21949, 10, -4 }, { -22111, 10, -4 }, { -26522, 10, -4 }, { 31832, 10, -4 }, { -6776, 10, -4 }, { 20956, 10, -4 }, { -41283, 10, -4 }, { -43798, 10, -4 }, { -5399, 10, -4 }, { 49005, 10, -4 }, { 43212, 10, -4 }, { -39065, 10, -4 }, { -26288, 10, -4 }, { -26388, 10, -4 }, { -21571, 10, -4 }, { -33664, 10, -4 }, { -16906, 10, -4 }, { 13925, 10, -4 }, { -5781, 10, -4 }, { -20382, 10, -4 }, { -5471, 10, -4 }, { -15135, 10, -4 }, { 17112, 10, -4 } }, z { { -9163, 10, -4 }, { 1333, 10, -3 }, { -5106, 10, -4 }, { 6784, 10, -4 }, { 5142, 10, -4 }, { -10925, 10, -4 }, { 2952, 10, -4 }, { 10491, 10, -4 }, { -3201, 10, -4 }, { -3498, 10, -4 }, { 13475, 10, -4 }, { 5802, 10, -4 }, { -4154, 10, -4 }, { -10903, 10, -4 }, { -988, 10, -4 }, { -3865, 10, -4 }, { 10241, 10, -4 }, { 5018, 10, -4 }, { -19106, 10, -4 }, { -8032, 10, -4 }, { 6536, 10, -4 }, { -17, 10, -2 }, { -12071, 10, -4 }, { -19688, 10, -4 }, { -8744, 10, -4 }, { 5587, 10, -4 }, { -5578, 10, -4 }, { -2235, 10, -4 }, { 20795, 10, -4 }, { 12249, 10, -4 }, { -6056, 10, -4 }, { 727, 10, -3 }, { 24748, 10, -4 }, { -11036, 10, -4 }, { -4372, 10, -4 }, { 20877, 10, -4 }, { 19104, 10, -4 }, { 1921, 10, -4 }, { 14511, 10, -4 }, { -25137, 10, -4 }, { -10598, 10, -4 }, { 3224, 10, -4 }, { 558, 10, -4 }, { -12481, 10, -4 }, { -26078, 10, -4 }, { 19032, 10, -4 }, { -11778, 10, -4 }, { -6142, 10, -4 }, { 212, 10, -4 }, { -9716, 10, -4 }, { -6884, 10, -4 }, { 17019, 10, -4 }, { 23909, 10, -4 }, { 2967, 10, -3 }, { -11812, 10, -4 }, { 12328, 10, -4 }, { 22835, 10, -4 }, { 326, 10, -2 }, { 28655, 10, -4 }, { -20102, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3835D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1140625, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55851, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11135926 11 18060144228681843703", "11719270 70 18201719531205682663", "11991303 11 18268712878039817199", "12107183 9 18411132537776104482", "12128747 34 17240758420085910832", "12422481 6 18334012834726060951", "13540713 5 18197769119561634974", "13692114 37 17275091864754497631", "13782708 43 17967540077238943819", "13911987 19 18129113367160641705", "14117953 113 18272377460390434324", "15131766 46 17680998705936344340", "15183329 4 18131358535207146677", "15475509 8 14129345044318296490", "15849732 13 18410570665590436090", "16728300 4 17971738988040054050", "19301679 30 17973433318758889138", "19319366 153 17988925557251586887", "20511986 3 18199463454216480840", "20721686 124 18336543833458953783", "21781055 127 17202226083057795370", "21814621 53 17604155916855136401", "22149856 69 17273722934782528795", "22223350 30 17915167129872256530", "23569917 315 18060145322902349983", "249057 3 18341334474614261916", "3178227 256 18410858741620573051", "4144715 1 17677063459124940217", "6058803 2 17980468285915393678", "6086070 43 17345473858731689618", "6371009 1 18202284688672113065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67548, 10, -2 }, { 2156, 10, -2 }, { 398, 10, -2 }, { 167, 10, -2 }, { 2688, 10, -2 }, { 9, 10, -2 }, { -33, 10, -2 }, { 255, 10, -2 }, { -613, 10, -2 }, { -768, 10, -2 }, { 194, 10, -2 }, { 62, 10, -2 }, { -119, 10, -2 }, { -99, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1468921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3679, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 97, 56, 138, 110, 75, 57, 162, 120, 149, 5, 126, 129, 18, 115, 47, 48, 146, 127, 32, 23, 121, 141, 61, 135, 145, 106, 82, 152, 128, 143, 33, 157, 96, 37, 118, 88, 158, 142, 163, 10, 155, 72, 20, 69, 153, 77, 39, 99, 92, 43, 104, 29, 70, 3, 116, 130, 164, 102, 148, 113, 89, 25, 83, 95, 45, 105, 85, 84, 91, 74, 14, 73, 66, 31, 147, 161, 101, 67, 111, 117, 16, 24, 34, 60, 64, 52, 123, 54, 154, 41, 103, 44, 109, 112, 78, 71, 108, 151, 46, 13, 93, 55, 81, 58, 7, 87, 21, 125, 51, 59, 27, 139, 100, 28, 136, 144, 19, 137, 38, 49, 6, 156, 36, 50, 159, 98, 35, 133, 86, 2, 26, 122, 140, 107, 131, 68, 150, 119, 4, 114, 17, 30, 22, 94, 12, 15, 9, 76, 79, 80, 62, 90, 63, 65, 8, 160, 132, 40, 134, 11, 124, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.19", "10 0.36", "11 0.36", "12 0.63", "13 0.09", "14 0.18", "15 0.12", "16 -0.15", "17 0.06", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.12", "27 -0.15", "3 -0.57", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.14", "34 -0.15", "35 0.19", "38 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "5 -0.48", "55 0.15", "56 0.15", "6 -0.63", "60 0.15", "7 -0.55", "8 -0.55", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 17 28 29 hydrophobe", "6 13 15 20 22 25 27 rings", "6 26 30 31 32 34 35 rings", "6 5 6 9 10 12 14 rings", "6 9 14 16 19 23 24 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }